N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline

C15H14INS — CID 79213442

IUPACN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline
SMILESIc1ccc(NCC2Cc3ccccc3S2)cc1
InChIInChI=1S/C15H14INS/c16-12-5-7-13(8-6-12)17-10-14-9-11-3-1-2-4-15(11)18-14/h1-8,14,17H,9-10H2
InChIKeyGMJKYFOSUOKACQ-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.42
Rot. Bonds3

About N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline (PubChem CID 79213442) has the molecular formula C15H14INS and a molecular weight of 367.26 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline
PubChem CID79213442
Molecular FormulaC15H14INS
Molecular Weight367.26 g/mol
Exact Mass366.99
IUPAC NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline
SMILESIc1ccc(NCC2Cc3ccccc3S2)cc1
InChIInChI=1S/C15H14INS/c16-12-5-7-13(8-6-12)17-10-14-9-11-3-1-2-4-15(11)18-14/h1-8,14,17H,9-10H2
InChIKeyGMJKYFOSUOKACQ-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4-dimethylaniline
CID 79212123
N-[4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)phenyl]acetamide
CID 79212993
3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline
CID 104777667
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline
CID 82867450
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline
CID 79213733
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114839465
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline
CID 79222550
2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline
CID 79213445
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-phenylmethoxymethanamine
CID 79222489
2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
CID 103479061
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propylaniline
CID 79222167
4-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-fluoroaniline
CID 79222390

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline (CID 79213442) is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline is Ic1ccc(NCC2Cc3ccccc3S2)cc1.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline?
The InChIKey is GMJKYFOSUOKACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INS/c16-12-5-7-13(8-6-12)17-10-14-9-11-3-1-2-4-15(11)18-14/h1-8,14,17H,9-10H2.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline?
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline has a molecular weight of 367.26 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline is sourced from PubChem (CID 79213442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).